MassBank Record: FIO00251



 Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00251
RECORD_TITLE: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB084_Ouabain_pos_20eV_CB000036.txt

CH$NAME: Ouabain CH$COMPOUND_CLASS: Natural Product; Terpenoid CH$FORMULA: C29H44O12 CH$EXACT_MASS: 584.28328 CH$SMILES: C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O CH$IUPAC: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 CH$LINK: CAS 630-60-4 CH$LINK: CHEBI 472805 CH$LINK: KEGG C01443 CH$LINK: KNAPSACK C00003633 CH$LINK: NIKKAJI J6.892F CH$LINK: PUBCHEM 4621
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 403.210100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fe0-0009610000-dc8e1eef3a28a5855b6f PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 111.043800 1103.000000 23 129.054200 8111.000000 166 130.057600 527.000000 11 147.064600 3010.000000 62 157.100800 3001.000000 61 319.168100 2926.000000 60 320.171400 651.000000 13 321.182900 731.000000 15 331.168200 658.000000 13 333.183100 516.000000 11 337.178600 21114.000000 432 338.182100 4236.000000 87 339.192600 1860.000000 38 349.178500 3954.000000 81 350.181800 916.000000 19 351.193800 2050.000000 42 355.189200 22972.000000 470 356.192600 4700.000000 96 357.202500 1730.000000 35 367.189000 13817.000000 283 368.192300 2899.000000 59 369.204000 4181.000000 85 370.207600 885.000000 18 373.199600 35763.000000 731 374.203000 6938.000000 142 375.205700 1001.000000 20 385.199600 37782.000000 773 386.202900 7807.000000 160 387.208200 1459.000000 30 403.210100 48856.000000 999 404.213500 9891.000000 202 405.216300 1708.000000 35 421.220500 14790.000000 302 422.223900 3380.000000 69 423.227000 568.000000 12 439.231100 37895.000000 775 440.234500 7852.000000 161 441.236700 1476.000000 30 465.225700 726.000000 15 477.225300 728.000000 15 483.235800 584.000000 12 495.235700 1808.000000 37 496.239600 553.000000 11 513.246200 2627.000000 54 514.249400 814.000000 17 531.256700 2391.000000 49 532.259700 659.000000 13 549.267100 2390.000000 49 550.270200 685.000000 14 567.277600 1836.000000 38 568.281000 519.000000 11 585.288100 7914.000000 162 586.291600 2221.000000 45 587.294000 569.000000 12 //